Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:37:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 175 173 49 8846 8672 1315 Max 176 174 50 8850 8699 1318 Sum 6335 6231 1775 318577 312625 47369 bravais-lattice index = 14 lattice parameter (alat) = 16.1364 a.u. unit-cell volume = 3234.4263 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.136390 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0625000 k( 5) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0625000 k( 9) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0625000 k( 10) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0625000 k( 11) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0312500 k( 12) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0625000 k( 21) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 318577 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 312625 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.27 Mb ( 2184, 188) NL pseudopotentials 11.53 Mb ( 1092, 692) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 8850) G-vector shells 0.01 Mb ( 1132) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.06 Mb ( 2184, 752) Each subspace H/S matrix 0.54 Mb ( 188, 188) Each matrix 3.97 Mb ( 692, 2, 188) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 155.69447, renormalised to 156.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 24.9 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 158.6 secs total energy = -697.49578118 Ry Harris-Foulkes estimate = -717.74393291 Ry estimated scf accuracy < 27.49412427 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 286.4 secs total energy = -692.26391599 Ry Harris-Foulkes estimate = -715.94833218 Ry estimated scf accuracy < 55.46364686 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 386.1 secs total energy = -706.07034682 Ry Harris-Foulkes estimate = -711.65147348 Ry estimated scf accuracy < 16.44480622 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 450.5 secs total energy = -706.89421890 Ry Harris-Foulkes estimate = -707.26675272 Ry estimated scf accuracy < 1.58586938 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.8 total cpu time spent up to now is 549.5 secs total energy = -707.68646711 Ry Harris-Foulkes estimate = -707.89811215 Ry estimated scf accuracy < 2.15289740 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 613.9 secs total energy = -707.71963368 Ry Harris-Foulkes estimate = -707.92016401 Ry estimated scf accuracy < 1.84090149 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 678.3 secs total energy = -707.76197307 Ry Harris-Foulkes estimate = -708.02687054 Ry estimated scf accuracy < 3.39204784 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 742.8 secs total energy = -707.74061010 Ry Harris-Foulkes estimate = -707.79597956 Ry estimated scf accuracy < 0.99804694 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 808.0 secs total energy = -707.76866756 Ry Harris-Foulkes estimate = -707.81138974 Ry estimated scf accuracy < 1.69615343 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 872.4 secs total energy = -707.84510346 Ry Harris-Foulkes estimate = -707.85538356 Ry estimated scf accuracy < 2.68218673 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 936.8 secs total energy = -707.79425732 Ry Harris-Foulkes estimate = -707.86762425 Ry estimated scf accuracy < 2.29810037 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1001.3 secs total energy = -707.80365302 Ry Harris-Foulkes estimate = -707.80557411 Ry estimated scf accuracy < 0.79490389 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1067.1 secs total energy = -707.68730454 Ry Harris-Foulkes estimate = -707.80769757 Ry estimated scf accuracy < 1.38812051 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1131.6 secs total energy = -707.75430329 Ry Harris-Foulkes estimate = -707.84748299 Ry estimated scf accuracy < 2.57006056 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1196.1 secs total energy = -707.75429657 Ry Harris-Foulkes estimate = -707.81595933 Ry estimated scf accuracy < 2.27437085 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1260.5 secs total energy = -707.75806109 Ry Harris-Foulkes estimate = -707.78949402 Ry estimated scf accuracy < 0.95160207 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1324.9 secs total energy = -707.77697623 Ry Harris-Foulkes estimate = -707.78383719 Ry estimated scf accuracy < 0.31307059 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1390.2 secs total energy = -707.77699922 Ry Harris-Foulkes estimate = -707.77990320 Ry estimated scf accuracy < 0.05257262 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 6.5 total cpu time spent up to now is 1467.1 secs total energy = -707.78002714 Ry Harris-Foulkes estimate = -707.77991229 Ry estimated scf accuracy < 0.12668059 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 1.3 total cpu time spent up to now is 1532.1 secs total energy = -707.77705885 Ry Harris-Foulkes estimate = -707.78124520 Ry estimated scf accuracy < 0.25377482 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1596.7 secs total energy = -707.77706365 Ry Harris-Foulkes estimate = -707.77874341 Ry estimated scf accuracy < 0.03252720 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 2.6 total cpu time spent up to now is 1665.9 secs total energy = -707.77724969 Ry Harris-Foulkes estimate = -707.77922343 Ry estimated scf accuracy < 0.10703426 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1730.4 secs total energy = -707.77817147 Ry Harris-Foulkes estimate = -707.77846964 Ry estimated scf accuracy < 0.00854581 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.48E-06, avg # of iterations = 5.8 total cpu time spent up to now is 1805.8 secs total energy = -707.77830542 Ry Harris-Foulkes estimate = -707.77832940 Ry estimated scf accuracy < 0.00107298 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.88E-07, avg # of iterations = 7.0 total cpu time spent up to now is 1884.9 secs total energy = -707.77831794 Ry Harris-Foulkes estimate = -707.77836881 Ry estimated scf accuracy < 0.00268685 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 2.5 total cpu time spent up to now is 1952.5 secs total energy = -707.77835774 Ry Harris-Foulkes estimate = -707.77835925 Ry estimated scf accuracy < 0.00015504 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-08, avg # of iterations = 5.1 total cpu time spent up to now is 2044.2 secs total energy = -707.77841577 Ry Harris-Foulkes estimate = -707.77841929 Ry estimated scf accuracy < 0.00010794 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-08, avg # of iterations = 1.1 total cpu time spent up to now is 2108.9 secs total energy = -707.77841719 Ry Harris-Foulkes estimate = -707.77842031 Ry estimated scf accuracy < 0.00014182 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2173.3 secs total energy = -707.77841919 Ry Harris-Foulkes estimate = -707.77841926 Ry estimated scf accuracy < 0.00000361 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2268.0 secs total energy = -707.77842015 Ry Harris-Foulkes estimate = -707.77842017 Ry estimated scf accuracy < 0.00000029 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.2 total cpu time spent up to now is 2359.9 secs total energy = -707.77842022 Ry Harris-Foulkes estimate = -707.77842023 Ry estimated scf accuracy < 0.00000029 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2424.4 secs total energy = -707.77842023 Ry Harris-Foulkes estimate = -707.77842024 Ry estimated scf accuracy < 0.00000013 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2488.8 secs total energy = -707.77842024 Ry Harris-Foulkes estimate = -707.77842024 Ry estimated scf accuracy < 0.00000001 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-12, avg # of iterations = 4.8 total cpu time spent up to now is 2575.7 secs total energy = -707.77842024 Ry Harris-Foulkes estimate = -707.77842024 Ry estimated scf accuracy < 0.00000002 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2640.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39015 PWs) bands (ev): -24.8113 -24.8113 -24.7889 -24.7889 -24.7888 -24.7888 -24.7888 -24.7888 -24.7848 -24.7848 -24.7844 -24.7844 -24.7844 -24.7844 -24.7789 -24.7789 -12.2941 -12.2941 -12.2849 -12.2849 -12.2849 -12.2849 -12.2295 -12.2295 -12.2295 -12.2295 -12.2274 -12.2274 -12.2055 -12.2055 -12.1882 -12.1882 -11.7185 -11.7185 -11.7184 -11.7184 -11.6836 -11.6836 -11.6836 -11.6836 -11.6262 -11.6262 -11.6262 -11.6262 -11.6200 -11.6200 -11.6200 -11.6200 -9.8683 -9.8683 -9.8081 -9.8081 -9.7863 -9.7863 -9.7863 -9.7863 -9.7368 -9.7368 -9.7368 -9.7368 -8.9040 -8.9040 -8.6320 -8.6320 -8.6320 -8.6320 -8.6200 -8.6200 -8.4351 -8.4351 -8.2672 -8.2672 -8.2635 -8.2635 -8.2635 -8.2635 -3.4157 -3.4157 -3.3782 -3.3782 -3.3762 -3.3762 -3.3762 -3.3762 -2.7641 -2.7641 -2.7641 -2.7641 -2.7476 -2.7476 -2.7263 -2.7263 0.7631 0.7631 0.7631 0.7631 0.9837 0.9837 1.0421 1.0421 1.0421 1.0421 1.1290 1.1290 1.3965 1.3965 1.3965 1.3965 1.5271 1.5271 1.5271 1.5271 1.6551 1.6551 1.8804 1.8804 2.0299 2.0299 2.0299 2.0299 2.2813 2.2813 2.2813 2.2813 4.3767 4.3767 4.3910 4.3910 4.3910 4.3910 4.5256 4.5256 4.5269 4.5269 4.5269 4.5269 4.5434 4.5434 4.5645 4.5645 4.5645 4.5645 4.5649 4.5649 4.5830 4.5830 4.6051 4.6051 4.6051 4.6051 4.6749 4.6749 4.7264 4.7264 4.7264 4.7264 4.7340 4.7340 4.7340 4.7340 7.2557 7.2557 8.3137 8.3137 8.3137 8.3137 8.3481 8.3481 8.9713 8.9713 8.9749 8.9749 8.9749 8.9749 9.1298 9.1298 9.1298 9.1298 9.7664 9.7664 10.2808 10.2808 10.7536 10.7536 10.7537 10.7539 10.8124 10.8124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9901 0.9901 0.6948 0.6948 0.6947 0.6947 0.5649 0.5649 0.5649 0.5649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 39056 PWs) bands (ev): -24.8081 -24.8081 -24.7918 -24.7918 -24.7894 -24.7892 -24.7878 -24.7877 -24.7870 -24.7869 -24.7845 -24.7843 -24.7834 -24.7834 -24.7797 -24.7796 -12.2873 -12.2865 -12.2810 -12.2795 -12.2789 -12.2721 -12.2386 -12.2345 -12.2301 -12.2268 -12.2262 -12.2244 -12.2099 -12.2086 -12.1965 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8.2791 8.2895 8.4206 8.4344 8.4545 8.4615 8.7951 8.8078 8.9179 8.9302 8.9595 8.9610 9.3727 9.3758 9.3910 9.4054 9.5661 9.5768 10.4719 10.4748 10.5153 10.5282 10.5834 10.5928 10.8203 10.8390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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10.3441 10.6835 10.6837 10.7037 10.7046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9995 0.9995 0.9335 0.9335 0.9120 0.9120 0.7715 0.7715 0.6143 0.6143 0.2161 0.2161 0.0462 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.1531 ( 39056 PWs) bands (ev): -24.8081 -24.8081 -24.7918 -24.7918 -24.7894 -24.7892 -24.7878 -24.7877 -24.7870 -24.7869 -24.7845 -24.7843 -24.7834 -24.7834 -24.7797 -24.7796 -12.2873 -12.2865 -12.2810 -12.2795 -12.2789 -12.2721 -12.2386 -12.2345 -12.2301 -12.2268 -12.2262 -12.2244 -12.2099 -12.2086 -12.1965 -12.1957 -11.7210 -11.7145 -11.7086 -11.7058 -11.6879 -11.6812 -11.6811 -11.6799 -11.6355 -11.6335 -11.6314 -11.6298 -11.6289 -11.6244 -11.6236 -11.6221 -9.8544 -9.8533 -9.8075 -9.8030 -9.7924 -9.7918 -9.7868 -9.7830 -9.7471 -9.7440 -9.7408 -9.7363 -8.8530 -8.8529 -8.6583 -8.6572 -8.6151 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0.7152 0.4003 0.2462 0.0802 0.0461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.4593 ( 39074 PWs) bands (ev): -24.8022 -24.8022 -24.7946 -24.7943 -24.7936 -24.7932 -24.7891 -24.7890 -24.7854 -24.7853 -24.7832 -24.7832 -24.7830 -24.7829 -24.7812 -24.7811 -12.2791 -12.2769 -12.2748 -12.2727 -12.2671 -12.2598 -12.2493 -12.2466 -12.2298 -12.2268 -12.2225 -12.2190 -12.2153 -12.2123 -12.2084 -12.2063 -11.7219 -11.7010 -11.6999 -11.6947 -11.6859 -11.6831 -11.6813 -11.6784 -11.6463 -11.6417 -11.6381 -11.6376 -11.6360 -11.6336 -11.6280 -11.6195 -9.8326 -9.8301 -9.8087 -9.8073 -9.7978 -9.7957 -9.7899 -9.7853 -9.7524 -9.7513 -9.7480 -9.7362 -8.7690 -8.7690 -8.6784 -8.6776 -8.6316 -8.6306 -8.5461 -8.5459 -8.4770 -8.4760 -8.3685 -8.3657 -8.3148 -8.3131 -8.2765 -8.2764 -3.3901 -3.3893 -3.3044 -3.2988 -3.2823 -3.2770 -3.0631 -3.0625 -3.0533 -3.0527 -2.8377 -2.8364 -2.8326 -2.8286 -2.7453 -2.7441 0.7020 0.7055 0.7423 0.8504 0.8768 0.9238 0.9697 0.9913 1.0357 1.0697 1.1501 1.1786 1.2514 1.2754 1.3100 1.4063 1.5578 1.5897 1.7125 1.7725 1.8312 1.8666 1.9538 1.9684 1.9834 1.9983 2.0673 2.0896 2.1675 2.1837 2.2704 2.2867 4.2891 4.2913 4.3023 4.3024 4.3302 4.3325 4.3571 4.3667 4.4397 4.4461 4.4545 4.4546 4.4954 4.5085 4.5100 4.5203 4.5437 4.5444 4.5678 4.5697 4.6129 4.6215 4.6305 4.6412 4.6844 4.6889 4.7010 4.7050 4.7117 4.7138 4.7208 4.7240 4.7635 4.7669 4.7755 4.7905 7.8503 7.8510 8.2219 8.2353 8.3471 8.3577 8.6017 8.6023 8.8311 8.8371 8.8810 8.8828 9.0541 9.0569 9.1130 9.1194 9.6250 9.6375 9.7083 9.7143 10.2891 10.2939 10.4211 10.4265 10.6655 10.6735 10.6952 10.7020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 39070 PWs) bands (ev): -24.7998 -24.7998 -24.7998 -24.7998 -24.7892 -24.7892 -24.7889 -24.7889 -24.7856 -24.7856 -24.7853 -24.7853 -24.7816 -24.7816 -24.7815 -24.7815 -12.2765 -12.2765 -12.2765 -12.2765 -12.2608 -12.2608 -12.2507 -12.2507 -12.2254 -12.2254 -12.2215 -12.2215 -12.2137 -12.2137 -12.2082 -12.2082 -11.7146 -11.7146 -11.6938 -11.6938 -11.6829 -11.6829 -11.6824 -11.6824 -11.6426 -11.6426 -11.6405 -11.6405 -11.6308 -11.6308 -11.6258 -11.6258 -9.8258 -9.8258 -9.8195 -9.8195 -9.7898 -9.7898 -9.7879 -9.7879 -9.7533 -9.7533 -9.7415 -9.7415 -8.7418 -8.7418 -8.7415 -8.7415 -8.5573 -8.5573 -8.5533 -8.5533 -8.4570 -8.4570 -8.4531 -8.4531 -8.2788 -8.2788 -8.2751 -8.2751 -3.3920 -3.3920 -3.3866 -3.3866 -3.0821 -3.0821 -3.0798 -3.0798 -3.0365 -3.0365 -3.0325 -3.0325 -2.7455 -2.7455 -2.7443 -2.7443 0.7112 0.7112 0.7962 0.7962 0.9090 0.9090 0.9299 0.9299 1.0923 1.0923 1.1323 1.1323 1.3009 1.3009 1.3475 1.3475 1.6328 1.6328 1.6418 1.6418 1.9396 1.9396 1.9410 1.9410 1.9877 1.9877 2.0254 2.0254 2.2377 2.2377 2.2451 2.2451 4.2897 4.2897 4.3024 4.3024 4.3587 4.3587 4.3653 4.3653 4.4233 4.4233 4.4276 4.4276 4.4959 4.4959 4.5000 4.5000 4.5542 4.5542 4.5617 4.5617 4.6302 4.6302 4.6352 4.6352 4.7016 4.7016 4.7058 4.7058 4.7210 4.7210 4.7313 4.7313 4.7551 4.7551 4.7788 4.7788 7.9654 7.9654 7.9717 7.9717 8.5932 8.5932 8.6103 8.6103 8.8442 8.8442 8.8521 8.8521 9.0109 9.0109 9.0238 9.0238 9.7063 9.7063 9.7070 9.7070 10.3386 10.3386 10.3441 10.3441 10.6839 10.6851 10.7034 10.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9995 0.9995 0.9335 0.9335 0.9120 0.9120 0.7716 0.7716 0.6144 0.6144 0.2162 0.2162 0.0462 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303 0.0000 ( 39074 PWs) bands (ev): -24.8022 -24.8022 -24.7946 -24.7943 -24.7936 -24.7932 -24.7891 -24.7890 -24.7854 -24.7853 -24.7832 -24.7832 -24.7830 -24.7829 -24.7812 -24.7811 -12.2791 -12.2769 -12.2748 -12.2727 -12.2671 -12.2598 -12.2493 -12.2466 -12.2298 -12.2268 -12.2225 -12.2190 -12.2153 -12.2123 -12.2084 -12.2063 -11.7219 -11.7010 -11.6999 -11.6947 -11.6859 -11.6831 -11.6813 -11.6784 -11.6463 -11.6417 -11.6381 -11.6376 -11.6360 -11.6336 -11.6280 -11.6195 -9.8326 -9.8301 -9.8087 -9.8073 -9.7978 -9.7957 -9.7899 -9.7853 -9.7524 -9.7513 -9.7480 -9.7362 -8.7690 -8.7690 -8.6784 -8.6776 -8.6316 -8.6306 -8.5461 -8.5459 -8.4770 -8.4760 -8.3685 -8.3657 -8.3148 -8.3131 -8.2765 -8.2764 -3.3901 -3.3893 -3.3044 -3.2988 -3.2823 -3.2770 -3.0631 -3.0625 -3.0533 -3.0528 -2.8377 -2.8364 -2.8326 -2.8286 -2.7453 -2.7441 0.7020 0.7055 0.7423 0.8504 0.8768 0.9238 0.9697 0.9913 1.0357 1.0697 1.1501 1.1786 1.2514 1.2754 1.3100 1.4063 1.5578 1.5897 1.7125 1.7725 1.8312 1.8666 1.9538 1.9684 1.9834 1.9983 2.0673 2.0896 2.1675 2.1837 2.2704 2.2867 4.2891 4.2913 4.3023 4.3024 4.3302 4.3325 4.3571 4.3667 4.4397 4.4461 4.4545 4.4546 4.4954 4.5085 4.5100 4.5203 4.5437 4.5444 4.5678 4.5697 4.6129 4.6215 4.6305 4.6412 4.6844 4.6889 4.7010 4.7050 4.7117 4.7138 4.7208 4.7240 4.7635 4.7669 4.7755 4.7905 7.8503 7.8510 8.2219 8.2353 8.3471 8.3577 8.6017 8.6023 8.8311 8.8371 8.8810 8.8828 9.0541 9.0569 9.1130 9.1194 9.6250 9.6375 9.7083 9.7143 10.2891 10.2939 10.4211 10.4264 10.6656 10.6740 10.6953 10.7019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9996 0.9992 0.9804 0.9729 0.9365 0.9163 0.8703 0.8521 0.7740 0.7303 0.1297 0.1037 0.0582 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.1531 ( 39056 PWs) bands (ev): -24.8081 -24.8081 -24.7918 -24.7918 -24.7894 -24.7892 -24.7878 -24.7877 -24.7870 -24.7869 -24.7845 -24.7843 -24.7834 -24.7834 -24.7797 -24.7796 -12.2873 -12.2865 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4.6232 4.6305 4.6645 4.6696 4.6918 4.6924 4.7112 4.7177 4.7243 4.7251 4.7431 4.7528 4.7708 4.7788 7.4936 7.4941 8.2791 8.2895 8.4206 8.4344 8.4545 8.4615 8.7951 8.8078 8.9179 8.9302 8.9595 8.9610 9.3727 9.3758 9.3910 9.4054 9.5661 9.5768 10.4719 10.4748 10.5153 10.5282 10.5834 10.5928 10.8204 10.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9996 0.9954 0.9933 0.9666 0.9652 0.8741 0.8116 0.7264 0.7152 0.4003 0.2462 0.0802 0.0461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.4593 ( 39074 PWs) bands (ev): -24.8022 -24.8022 -24.7946 -24.7943 -24.7936 -24.7932 -24.7891 -24.7890 -24.7854 -24.7853 -24.7832 -24.7832 -24.7830 -24.7829 -24.7812 -24.7811 -12.2791 -12.2769 -12.2748 -12.2727 -12.2671 -12.2598 -12.2493 -12.2466 -12.2298 -12.2268 -12.2225 -12.2190 -12.2153 -12.2123 -12.2084 -12.2063 -11.7219 -11.7010 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8.6017 8.6023 8.8311 8.8371 8.8810 8.8828 9.0541 9.0569 9.1130 9.1194 9.6250 9.6375 9.7083 9.7143 10.2891 10.2939 10.4211 10.4265 10.6655 10.6733 10.6955 10.7021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9996 0.9992 0.9804 0.9729 0.9365 0.9163 0.8703 0.8521 0.7740 0.7303 0.1297 0.1037 0.0582 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.3062 ( 39074 PWs) bands (ev): -24.8022 -24.8022 -24.7946 -24.7943 -24.7936 -24.7932 -24.7891 -24.7890 -24.7854 -24.7853 -24.7832 -24.7832 -24.7830 -24.7829 -24.7812 -24.7811 -12.2791 -12.2769 -12.2748 -12.2727 -12.2671 -12.2598 -12.2493 -12.2466 -12.2298 -12.2268 -12.2225 -12.2190 -12.2153 -12.2123 -12.2084 -12.2063 -11.7219 -11.7010 -11.6999 -11.6947 -11.6859 -11.6831 -11.6813 -11.6784 -11.6463 -11.6417 -11.6381 -11.6376 -11.6360 -11.6336 -11.6280 -11.6195 -9.8326 -9.8301 -9.8087 -9.8073 -9.7978 -9.7957 -9.7899 -9.7853 -9.7524 -9.7513 -9.7480 -9.7362 -8.7690 -8.7690 -8.6784 -8.6776 -8.6316 -8.6306 -8.5461 -8.5459 -8.4770 -8.4760 -8.3685 -8.3657 -8.3148 -8.3131 -8.2765 -8.2764 -3.3901 -3.3893 -3.3044 -3.2988 -3.2823 -3.2770 -3.0631 -3.0625 -3.0533 -3.0527 -2.8377 -2.8364 -2.8326 -2.8286 -2.7453 -2.7441 0.7020 0.7055 0.7423 0.8504 0.8768 0.9238 0.9697 0.9913 1.0357 1.0697 1.1501 1.1786 1.2514 1.2754 1.3100 1.4063 1.5578 1.5897 1.7125 1.7725 1.8312 1.8666 1.9538 1.9684 1.9834 1.9983 2.0673 2.0896 2.1675 2.1837 2.2704 2.2867 4.2891 4.2913 4.3023 4.3024 4.3302 4.3325 4.3571 4.3667 4.4397 4.4461 4.4545 4.4546 4.4954 4.5085 4.5100 4.5203 4.5437 4.5444 4.5678 4.5697 4.6129 4.6215 4.6305 4.6412 4.6844 4.6889 4.7010 4.7050 4.7117 4.7138 4.7208 4.7240 4.7635 4.7669 4.7755 4.7905 7.8503 7.8510 8.2219 8.2353 8.3471 8.3577 8.6017 8.6023 8.8311 8.8371 8.8810 8.8828 9.0541 9.0569 9.1130 9.1194 9.6250 9.6375 9.7083 9.7143 10.2891 10.2939 10.4211 10.4264 10.6656 10.6738 10.6952 10.7020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9996 0.9992 0.9804 0.9729 0.9365 0.9163 0.8703 0.8521 0.7740 0.7303 0.1297 0.1037 0.0582 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.6124 ( 39048 PWs) bands (ev): -24.7960 -24.7960 -24.7960 -24.7956 -24.7956 -24.7953 -24.7953 -24.7953 -24.7823 -24.7823 -24.7823 -24.7823 -24.7823 -24.7822 -24.7822 -24.7822 -12.2729 -12.2729 -12.2667 -12.2667 -12.2667 -12.2593 -12.2593 -12.2593 -12.2230 -12.2230 -12.2230 -12.2170 -12.2170 -12.2170 -12.2096 -12.2096 -11.7273 -11.6896 -11.6896 -11.6896 -11.6835 -11.6835 -11.6835 -11.6825 -11.6503 -11.6503 -11.6503 -11.6352 -11.6352 -11.6352 -11.6309 -11.6150 -9.8167 -9.8167 -9.8062 -9.8062 -9.8062 -9.8022 -9.8022 -9.8021 -9.7486 -9.7486 -9.7486 -9.7303 -8.6767 -8.6767 -8.6767 -8.6750 -8.6750 -8.6750 -8.6743 -8.6743 -8.3425 -8.3425 -8.3425 -8.3389 -8.3389 -8.3352 -8.3352 -8.3352 -3.2968 -3.2968 -3.2965 -3.2965 -3.2965 -3.2832 -3.2832 -3.2832 -2.8385 -2.8385 -2.8385 -2.8318 -2.8318 -2.8318 -2.8247 -2.8247 0.6632 0.6632 0.6632 0.9278 0.9474 0.9474 0.9474 0.9630 0.9630 1.2011 1.2011 1.2011 1.2016 1.2016 1.2016 1.3036 1.5847 1.5847 1.8946 1.8946 1.8946 1.9097 1.9097 1.9097 2.0665 2.0665 2.0665 2.1079 2.1079 2.1079 2.2996 2.3419 4.2636 4.2636 4.2636 4.2652 4.2653 4.2808 4.2808 4.2808 4.4747 4.4747 4.4766 4.4766 4.4766 4.4840 4.4840 4.4840 4.5319 4.5319 4.5319 4.5417 4.5963 4.5963 4.5963 4.6407 4.7015 4.7015 4.7015 4.7076 4.7076 4.7163 4.7163 4.7163 4.7854 4.7854 4.7854 4.8110 8.2575 8.2575 8.2660 8.2660 8.2660 8.2991 8.2991 8.2991 9.0762 9.0762 9.0762 9.0763 9.0763 9.0771 9.0771 9.0771 9.6531 9.6531 9.6531 9.6841 10.4892 10.4893 10.4905 10.4973 10.4973 10.5059 10.5158 10.7406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9340 0.9340 0.9340 0.9009 0.9009 0.8270 0.8269 0.8269 0.0288 0.0288 0.0288 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536-0.0000 ( 39131 PWs) bands (ev): -24.8051 -24.8051 -24.7903 -24.7903 -24.7902 -24.7902 -24.7900 -24.7900 -24.7881 -24.7881 -24.7838 -24.7838 -24.7836 -24.7836 -24.7813 -24.7813 -12.2818 -12.2818 -12.2770 -12.2770 -12.2653 -12.2653 -12.2364 -12.2364 -12.2323 -12.2323 -12.2254 -12.2254 -12.2142 -12.2142 -12.2035 -12.2035 -11.7124 -11.7124 -11.7034 -11.7034 -11.6838 -11.6838 -11.6784 -11.6784 -11.6427 -11.6427 -11.6328 -11.6328 -11.6316 -11.6316 -11.6266 -11.6266 -9.8411 -9.8411 -9.8009 -9.8009 -9.7941 -9.7941 -9.7823 -9.7823 -9.7556 -9.7556 -9.7438 -9.7438 -8.8016 -8.8016 -8.6153 -8.6153 -8.6050 -8.6050 -8.5982 -8.5982 -8.4818 -8.4818 -8.3470 -8.3470 -8.3067 -8.3067 -8.3038 -8.3038 -3.3275 -3.3275 -3.2795 -3.2795 -3.2749 -3.2749 -3.2718 -3.2718 -2.8643 -2.8643 -2.8412 -2.8412 -2.8317 -2.8317 -2.8107 -2.8107 0.7397 0.7397 0.8178 0.8178 0.9147 0.9147 0.9565 0.9565 1.0442 1.0442 1.1574 1.1574 1.2740 1.2740 1.4914 1.4914 1.5678 1.5678 1.5787 1.5787 1.7895 1.7895 1.9327 1.9327 1.9949 1.9949 2.0830 2.0830 2.1872 2.1872 2.2378 2.2378 4.3193 4.3193 4.3268 4.3268 4.4052 4.4052 4.4160 4.4160 4.4333 4.4333 4.4580 4.4580 4.5451 4.5451 4.5628 4.5628 4.5710 4.5710 4.5914 4.5914 4.6305 4.6305 4.6462 4.6462 4.6631 4.6631 4.6712 4.6712 4.7138 4.7138 4.7206 4.7206 4.7284 4.7284 4.7801 4.7801 7.6573 7.6573 8.3270 8.3270 8.3767 8.3767 8.4013 8.4013 8.6262 8.6262 9.0266 9.0266 9.0497 9.0497 9.0556 9.0556 9.5319 9.5319 9.7162 9.7162 10.4906 10.4906 10.5229 10.5229 10.5352 10.5352 10.6742 10.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9988 0.9988 0.9958 0.9958 0.9924 0.9924 0.8515 0.8515 0.7771 0.7771 0.6621 0.6621 0.0422 0.0422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 39074 PWs) bands (ev): -24.8022 -24.8022 -24.7946 -24.7943 -24.7936 -24.7932 -24.7891 -24.7890 -24.7854 -24.7853 -24.7832 -24.7832 -24.7830 -24.7829 -24.7812 -24.7811 -12.2791 -12.2769 -12.2748 -12.2727 -12.2671 -12.2598 -12.2493 -12.2466 -12.2298 -12.2268 -12.2225 -12.2190 -12.2153 -12.2123 -12.2084 -12.2063 -11.7219 -11.7010 -11.6999 -11.6947 -11.6859 -11.6831 -11.6813 -11.6784 -11.6463 -11.6417 -11.6381 -11.6376 -11.6360 -11.6336 -11.6280 -11.6195 -9.8326 -9.8301 -9.8087 -9.8073 -9.7978 -9.7957 -9.7899 -9.7853 -9.7524 -9.7513 -9.7480 -9.7362 -8.7690 -8.7690 -8.6784 -8.6776 -8.6316 -8.6306 -8.5461 -8.5459 -8.4770 -8.4760 -8.3685 -8.3657 -8.3148 -8.3131 -8.2765 -8.2764 -3.3901 -3.3893 -3.3044 -3.2988 -3.2823 -3.2770 -3.0631 -3.0625 -3.0533 -3.0528 -2.8377 -2.8364 -2.8326 -2.8286 -2.7453 -2.7441 0.7020 0.7055 0.7423 0.8504 0.8768 0.9238 0.9697 0.9913 1.0357 1.0697 1.1501 1.1786 1.2514 1.2754 1.3100 1.4063 1.5578 1.5897 1.7125 1.7725 1.8312 1.8666 1.9538 1.9684 1.9834 1.9983 2.0673 2.0896 2.1675 2.1837 2.2704 2.2867 4.2891 4.2913 4.3023 4.3024 4.3302 4.3325 4.3571 4.3667 4.4397 4.4461 4.4545 4.4546 4.4954 4.5085 4.5100 4.5203 4.5437 4.5444 4.5678 4.5697 4.6129 4.6215 4.6305 4.6412 4.6844 4.6889 4.7010 4.7050 4.7117 4.7138 4.7208 4.7240 4.7635 4.7669 4.7755 4.7905 7.8503 7.8510 8.2219 8.2353 8.3471 8.3577 8.6017 8.6023 8.8311 8.8371 8.8810 8.8828 9.0541 9.0569 9.1130 9.1194 9.6250 9.6375 9.7083 9.7143 10.2891 10.2939 10.4211 10.4265 10.6655 10.6739 10.6951 10.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9996 0.9992 0.9804 0.9729 0.9365 0.9163 0.8703 0.8521 0.7740 0.7303 0.1297 0.1037 0.0582 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.7655 ( 39106 PWs) bands (ev): -24.7974 -24.7974 -24.7973 -24.7973 -24.7904 -24.7904 -24.7903 -24.7903 -24.7857 -24.7857 -24.7857 -24.7857 -24.7829 -24.7829 -24.7827 -24.7827 -12.2765 -12.2765 -12.2686 -12.2686 -12.2518 -12.2518 -12.2453 -12.2453 -12.2316 -12.2316 -12.2236 -12.2236 -12.2197 -12.2197 -12.2145 -12.2145 -11.7069 -11.7069 -11.6935 -11.6935 -11.6852 -11.6852 -11.6787 -11.6786 -11.6463 -11.6463 -11.6425 -11.6425 -11.6342 -11.6342 -11.6298 -11.6298 -9.8190 -9.8190 -9.8069 -9.8069 -9.7899 -9.7899 -9.7847 -9.7847 -9.7629 -9.7629 -9.7522 -9.7522 -8.6903 -8.6903 -8.6888 -8.6888 -8.5624 -8.5624 -8.5582 -8.5582 -8.4730 -8.4730 -8.4689 -8.4689 -8.3213 -8.3213 -8.3178 -8.3178 -3.2936 -3.2936 -3.2886 -3.2886 -3.0776 -3.0776 -3.0760 -3.0760 -3.0387 -3.0387 -3.0362 -3.0362 -2.8361 -2.8361 -2.8324 -2.8324 0.7380 0.7380 0.8228 0.8228 0.8836 0.8836 0.9846 0.9846 1.0639 1.0639 1.1265 1.1265 1.3035 1.3035 1.4523 1.4523 1.5577 1.5577 1.6707 1.6707 1.7954 1.7954 1.8926 1.8926 2.0201 2.0201 2.0585 2.0585 2.1698 2.1698 2.1947 2.1947 4.2840 4.2840 4.2921 4.2921 4.4260 4.4260 4.4459 4.4459 4.4841 4.4841 4.4981 4.4981 4.5270 4.5270 4.5393 4.5393 4.5834 4.5834 4.5921 4.5921 4.6430 4.6430 4.6469 4.6469 4.6793 4.6793 4.6849 4.6849 4.7019 4.7019 4.7154 4.7154 4.7301 4.7301 4.7465 4.7465 8.0280 8.0280 8.0408 8.0408 8.3890 8.3890 8.3952 8.3952 8.6541 8.6542 8.6668 8.6668 9.1222 9.1222 9.1281 9.1281 9.7736 9.7736 9.7857 9.7857 10.2239 10.2239 10.2368 10.2369 10.5743 10.5746 10.5928 10.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9987 0.9987 0.9864 0.9864 0.9796 0.9796 0.9322 0.9322 0.8365 0.8365 0.6341 0.6341 0.3416 0.3416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.0000 ( 39056 PWs) bands (ev): -24.8081 -24.8081 -24.7918 -24.7918 -24.7894 -24.7892 -24.7878 -24.7877 -24.7870 -24.7869 -24.7845 -24.7843 -24.7834 -24.7834 -24.7797 -24.7796 -12.2873 -12.2865 -12.2810 -12.2795 -12.2789 -12.2721 -12.2386 -12.2345 -12.2301 -12.2268 -12.2262 -12.2244 -12.2099 -12.2086 -12.1965 -12.1957 -11.7210 -11.7145 -11.7086 -11.7058 -11.6879 -11.6812 -11.6811 -11.6799 -11.6355 -11.6335 -11.6314 -11.6298 -11.6289 -11.6244 -11.6236 -11.6221 -9.8544 -9.8533 -9.8075 -9.8030 -9.7924 -9.7918 -9.7868 -9.7830 -9.7471 -9.7440 -9.7408 -9.7363 -8.8530 -8.8529 -8.6583 -8.6572 -8.6151 -8.6102 -8.5806 -8.5769 -8.4675 -8.4672 -8.3235 -8.3215 -8.2798 -8.2764 -8.2687 -8.2667 -3.4019 -3.3985 -3.3825 -3.3785 -3.2998 -3.2985 -3.2715 -3.2691 -2.8602 -2.8554 -2.8282 -2.8205 -2.7543 -2.7532 -2.7398 -2.7359 0.7488 0.7592 0.7666 0.8012 0.8989 0.8998 0.9777 1.0097 1.0098 1.0998 1.1815 1.1925 1.2290 1.3133 1.3537 1.4211 1.5621 1.5818 1.6133 1.6616 1.7557 1.8001 1.8775 1.8782 2.0271 2.0366 2.0620 2.0751 2.2232 2.2321 2.2673 2.2811 4.3440 4.3501 4.3707 4.3830 4.3835 4.3913 4.4111 4.4180 4.4236 4.4239 4.4459 4.4508 4.5068 4.5140 4.5253 4.5313 4.5444 4.5542 4.5956 4.6033 4.6102 4.6207 4.6232 4.6305 4.6645 4.6696 4.6918 4.6924 4.7112 4.7177 4.7243 4.7251 4.7431 4.7528 4.7708 4.7788 7.4936 7.4941 8.2791 8.2895 8.4206 8.4344 8.4545 8.4615 8.7951 8.8078 8.9179 8.9302 8.9595 8.9610 9.3727 9.3758 9.3910 9.4054 9.5661 9.5768 10.4719 10.4748 10.5153 10.5282 10.5834 10.5928 10.8201 10.8390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9996 0.9954 0.9933 0.9665 0.9652 0.8741 0.8116 0.7264 0.7152 0.4003 0.2462 0.0802 0.0461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.3062 ( 39131 PWs) bands (ev): -24.8051 -24.8051 -24.7903 -24.7903 -24.7902 -24.7902 -24.7900 -24.7900 -24.7881 -24.7881 -24.7838 -24.7838 -24.7836 -24.7836 -24.7813 -24.7813 -12.2818 -12.2818 -12.2770 -12.2770 -12.2653 -12.2653 -12.2364 -12.2364 -12.2323 -12.2323 -12.2254 -12.2254 -12.2142 -12.2142 -12.2035 -12.2035 -11.7124 -11.7124 -11.7034 -11.7034 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8.6262 9.0266 9.0266 9.0497 9.0497 9.0556 9.0556 9.5319 9.5319 9.7162 9.7162 10.4906 10.4907 10.5229 10.5230 10.5352 10.5360 10.6741 10.7266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9987 0.9987 0.9864 0.9864 0.9796 0.9796 0.9322 0.9322 0.8365 0.8365 0.6341 0.6341 0.3416 0.3415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 39070 PWs) bands (ev): -24.7998 -24.7998 -24.7998 -24.7998 -24.7892 -24.7892 -24.7889 -24.7889 -24.7856 -24.7856 -24.7853 -24.7853 -24.7816 -24.7816 -24.7815 -24.7815 -12.2765 -12.2765 -12.2765 -12.2765 -12.2608 -12.2608 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4.7058 4.7210 4.7210 4.7313 4.7313 4.7551 4.7551 4.7788 4.7788 7.9654 7.9654 7.9717 7.9717 8.5932 8.5932 8.6103 8.6103 8.8442 8.8442 8.8521 8.8521 9.0109 9.0109 9.0238 9.0238 9.7063 9.7063 9.7070 9.7070 10.3386 10.3386 10.3441 10.3441 10.6838 10.6839 10.7037 10.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9995 0.9995 0.9335 0.9335 0.9120 0.9120 0.7716 0.7716 0.6143 0.6143 0.2161 0.2161 0.0462 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.3062 ( 39106 PWs) bands (ev): -24.7974 -24.7974 -24.7973 -24.7973 -24.7904 -24.7904 -24.7903 -24.7903 -24.7857 -24.7857 -24.7857 -24.7857 -24.7829 -24.7829 -24.7827 -24.7827 -12.2765 -12.2765 -12.2686 -12.2686 -12.2518 -12.2518 -12.2453 -12.2453 -12.2316 -12.2316 -12.2236 -12.2236 -12.2197 -12.2197 -12.2145 -12.2145 -11.7069 -11.7069 -11.6935 -11.6935 -11.6852 -11.6852 -11.6786 -11.6786 -11.6463 -11.6463 -11.6425 -11.6425 -11.6342 -11.6342 -11.6298 -11.6298 -9.8190 -9.8190 -9.8069 -9.8069 -9.7899 -9.7899 -9.7847 -9.7847 -9.7629 -9.7629 -9.7522 -9.7522 -8.6903 -8.6903 -8.6888 -8.6888 -8.5624 -8.5624 -8.5582 -8.5582 -8.4730 -8.4730 -8.4689 -8.4689 -8.3213 -8.3213 -8.3178 -8.3178 -3.2936 -3.2936 -3.2886 -3.2886 -3.0776 -3.0776 -3.0760 -3.0760 -3.0387 -3.0387 -3.0362 -3.0362 -2.8361 -2.8361 -2.8324 -2.8324 0.7380 0.7380 0.8228 0.8228 0.8836 0.8836 0.9846 0.9846 1.0639 1.0639 1.1265 1.1265 1.3035 1.3035 1.4523 1.4523 1.5577 1.5577 1.6707 1.6707 1.7954 1.7954 1.8926 1.8926 2.0201 2.0201 2.0585 2.0585 2.1698 2.1698 2.1947 2.1947 4.2840 4.2840 4.2921 4.2921 4.4260 4.4260 4.4459 4.4459 4.4841 4.4841 4.4981 4.4981 4.5270 4.5270 4.5393 4.5393 4.5834 4.5834 4.5921 4.5921 4.6430 4.6430 4.6469 4.6469 4.6793 4.6793 4.6849 4.6849 4.7019 4.7019 4.7154 4.7154 4.7301 4.7301 4.7465 4.7465 8.0280 8.0280 8.0408 8.0408 8.3890 8.3890 8.3952 8.3952 8.6542 8.6542 8.6668 8.6668 9.1222 9.1222 9.1281 9.1281 9.7736 9.7736 9.7857 9.7857 10.2239 10.2239 10.2368 10.2369 10.5743 10.5744 10.5930 10.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9987 0.9987 0.9864 0.9864 0.9796 0.9796 0.9322 0.9322 0.8365 0.8365 0.6341 0.6341 0.3415 0.3415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 39190 PWs) bands (ev): -24.7914 -24.7914 -24.7914 -24.7914 -24.7914 -24.7914 -24.7914 -24.7914 -24.7912 -24.7912 -24.7912 -24.7912 -24.7826 -24.7826 -24.7826 -24.7826 -12.2685 -12.2685 -12.2685 -12.2685 -12.2338 -12.2338 -12.2338 -12.2338 -12.2318 -12.2318 -12.2318 -12.2318 -12.2318 -12.2318 -12.2318 -12.2318 -11.6895 -11.6895 -11.6895 -11.6895 -11.6895 -11.6895 -11.6895 -11.6895 -11.6410 -11.6410 -11.6410 -11.6410 -11.6410 -11.6410 -11.6410 -11.6410 -9.8010 -9.8010 -9.8010 -9.8010 -9.7779 -9.7779 -9.7779 -9.7779 -9.7779 -9.7779 -9.7779 -9.7779 -8.5671 -8.5671 -8.5671 -8.5671 -8.5671 -8.5671 -8.5671 -8.5671 -8.5608 -8.5608 -8.5608 -8.5608 -8.3565 -8.3565 -8.3565 -8.3565 -3.0752 -3.0752 -3.0752 -3.0752 -3.0702 -3.0702 -3.0702 -3.0702 -3.0702 -3.0702 -3.0702 -3.0702 -3.0139 -3.0139 -3.0139 -3.0139 0.7867 0.7867 0.7867 0.7867 1.0153 1.0153 1.0153 1.0153 1.0153 1.0153 1.0153 1.0153 1.4257 1.4257 1.4257 1.4257 1.6914 1.6914 1.6914 1.6914 1.6914 1.6914 1.6914 1.6914 2.0863 2.0863 2.0863 2.0863 2.0863 2.0863 2.0863 2.0863 4.2853 4.2853 4.2853 4.2853 4.5506 4.5506 4.5506 4.5506 4.5802 4.5802 4.5802 4.5802 4.5802 4.5802 4.5802 4.5802 4.6156 4.6156 4.6156 4.6156 4.6156 4.6156 4.6156 4.6156 4.6569 4.6569 4.6569 4.6569 4.6848 4.6848 4.6848 4.6848 4.6848 4.6848 4.6848 4.6848 8.2389 8.2389 8.2389 8.2389 8.2663 8.2663 8.2663 8.2663 8.2663 8.2663 8.2663 8.2663 9.2909 9.2909 9.2909 9.2909 10.0848 10.0848 10.0848 10.0848 10.0848 10.0848 10.0848 10.0848 10.1053 10.1053 10.1053 10.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9973 0.9973 0.9973 0.9973 0.9798 0.9798 0.9798 0.9798 0.9798 0.9798 0.9798 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7376 ev ! total energy = -707.77842024 Ry Harris-Foulkes estimate = -707.77842024 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -485.29139377 Ry hartree contribution = 317.52633089 Ry xc contribution = -170.71918459 Ry ewald contribution = -369.29018210 Ry smearing contrib. (-TS) = -0.00399067 Ry convergence has been achieved in 35 iterations Writing output data file Cs4O7.save init_run : 33.04s CPU 24.18s WALL ( 1 calls) electrons : 3615.99s CPU 2615.47s WALL ( 1 calls) Called by init_run: wfcinit : 30.88s CPU 22.49s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 2694.13s CPU 2126.57s WALL ( 35 calls) sum_band : 863.11s CPU 443.69s WALL ( 35 calls) v_of_rho : 1.56s CPU 0.80s WALL ( 36 calls) v_h : 0.12s CPU 0.06s WALL ( 36 calls) v_xc : 1.44s CPU 0.73s WALL ( 36 calls) newd : 55.01s CPU 43.45s WALL ( 36 calls) mix_rho : 2.10s CPU 1.10s WALL ( 35 calls) Called by c_bands: init_us_2 : 28.50s CPU 15.06s WALL ( 1704 calls) cegterg : 2211.08s CPU 1867.34s WALL ( 840 calls) Called by sum_band: sum_band:bec : 7.36s CPU 3.97s WALL ( 840 calls) addusdens : 2.09s CPU 1.43s WALL ( 35 calls) Called by *egterg: h_psi : 1577.46s CPU 1233.24s WALL ( 2891 calls) s_psi : 145.50s CPU 144.80s WALL ( 2891 calls) g_psi : 4.16s CPU 4.44s WALL ( 2027 calls) cdiaghg : 144.34s CPU 146.57s WALL ( 2867 calls) cegterg:over : 111.14s CPU 110.96s WALL ( 2027 calls) cegterg:upda : 100.14s CPU 101.84s WALL ( 2027 calls) cegterg:last : 46.04s CPU 45.97s WALL ( 864 calls) cdiaghg:chol : 8.93s CPU 9.50s WALL ( 2867 calls) cdiaghg:inve : 6.97s CPU 7.05s WALL ( 2867 calls) cdiaghg:para : 13.48s CPU 13.41s WALL ( 5734 calls) Called by h_psi: h_psi:vloc : 1188.92s CPU 845.71s WALL ( 2891 calls) h_psi:vnl : 376.06s CPU 376.05s WALL ( 2891 calls) add_vuspsi : 199.14s CPU 199.35s WALL ( 2891 calls) General routines calbec : 408.14s CPU 294.32s WALL ( 3731 calls) fft : 2.98s CPU 1.56s WALL ( 1100 calls) ffts : 0.92s CPU 0.45s WALL ( 284 calls) fftw : 1666.16s CPU 1063.96s WALL ( 1765436 calls) interpolate : 1.81s CPU 0.91s WALL ( 284 calls) Parallel routines fft_scatter : 353.94s CPU 288.50s WALL ( 1766820 calls) PWSCF : 1h 1m CPU 0h44m WALL This run was terminated on: 20:22:26 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=